6-[2-(2,3-difluorophenyl)acetyl]-N-(furan-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 506869
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: C12(C(C1)C(=O)NCc1occc1)CCN(C(=O)Cc1c(c(F)ccc1)F)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCc1ccco1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H22F2N2O3/c22-17-5-1-3-14(19(17)23)11-18(26)25-8-6-21(7-9-25)12-16(21)20(27)24-13-15-4-2-10-28-15/h1-5,10,16H,6-9,11-13H2,(H,24,27)
• InChIKey: KXDNQFNRHCMRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2,3-difluorophenyl)acetyl]-N-(furan-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(2,3-difluorophenyl)acetyl]-N-(furan-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2,3-difluorophenyl)acetyl]-N-(2-furylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.51

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.094376
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9347115
• LogD (pH = 7.4): 1.9347109
• Log P: 1.9347117
• 摩尔折射率: 98.7398 cm^3
• 极化性: 37.433437 Å^3
• 极化表面积: 62.55 Å^2